Table 1 LEC (fundamental charge units) at some relevant atoms in the cone apices shown in Figure 2 b,c Sites 1 2 3 Maximum One-pentagon −0.071e +0.014e −0.059e +0.042e Two-pentagon −0.055e −0.067e −0.066e +0.076e The
maximum value occurs at the zigzag edge of each system. Figure 6 depicts the LEC for the two types of CNC structures, showing that the non-equilibrium of the charge distribution is www.selleckchem.com/products/sgc-cbp30.html restricted to the apex and edge regions: electric GSK2126458 price neutrality is found at all the other surface sites. The values found for the LEC at the apex regions are found to be independent of the size of the cones whereas this is not true for the edge states. When the number of atoms of the CNC structure is even, the edge-state LEC exhibits the same symmetry of the cone. For odd N C , the Fermi
level is occupied by a single electron, and then, the LEC at Selleckchem Vistusertib the edge states reflects the breaking of symmetry. Figure 6 Electric charge distribution in neutral CNCs. (Color Online) For a single-pentagon cone with 245 atoms (a) and for two-pentagon cone with 246 atoms (b). The values of electric charges for some sites are given in Table 1. Absorption spectra We have also calculated the absorption coefficient for the CND and CNC structures, for different photon polarizations. Figure 7 shows the results for the absorption coefficients α x and α y , for polarization perpendicular to the cone axis, and α z for parallel polarization. Calculated results are shown for a nanodisk composed of 5,016 atoms, a single-pentagon nanocone
with 5,005 atoms, and a two-pentagon nanocone with 5,002 atoms. For the case of large CNDs, the spectra present the general features observed for the absorption of a graphene monolayer. In the infrared region, the absorption coefficient of a graphene monolayer is expected to be strictly constant [27], whereas for higher energies the spectrum shows a strong interband absorption peak coming from Leukocyte receptor tyrosine kinase transitions near the M point of the Brillouin zone of graphene [28]. The main difference for a finite CND is a departure from a completely frequency-independent behavior for low energies, where the absorption coefficient shows oscillations as a function of the photon energy instead of a constant value. This is a consequence of the border states that are manifested as a peak in the total DOS at the Fermi energy [24, 29]. For CNCs, the general behavior is the same as for nanodisks, except for the dependence of the absorption on the photon polarization, in particular for low energies. Furthermore, the main absorption peaks for different polarizations occur when the photon energy is equal to the energy between the two DOS van Hove-like peaks (cf. Figure 4). Notice that the overlap integral s≠0 leads to an energy shift of the main resonant absorption peak given by δ≈2s 2|t|/(1−s 2)≈100 meV.